4-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 42597
• Molecular Formular: C12H7FN2O
• Molecular Mass: 214.1951832
• Monoisotopic Mass: 214.05424107
• SMILES: c1(c(c2ccc(cc2)F)cc[nH]c1=O)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]ccc1c1ccc(cc1)F
• InChI: InChI=1S/C12H7FN2O/c13-9-3-1-8(2-4-9)10-5-6-15-12(16)11(10)7-14/h1-6H,(H,15,16)
• InChIKey: ZWEHVHCBFMWFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 4-(4-Fluorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile; 4-(4-Fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD04117821
• PubChem SID: 162047360
• PubChem CID: 2783089

CALCULATED PROPERTIES

• Acid pKa: 7.4856734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4833671
• LogD (pH = 7.4): 1.2658862
• Log P: 1.487321
• Molar Refractivity: 57.6923 cm^3
• Polarizability: 20.966755 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 285 °C; 284-285°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%